2-(azetidin-1-ylmethyl)-N-[1-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazol-3-yl]ethenyl]pyridin-4-amine;ethane

C30H35F2N7 — CID 144929396

About 2-(azetidin-1-ylmethyl)-N-[1-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazol-3-yl]ethenyl]pyridin-4-amine;ethane

2-(azetidin-1-ylmethyl)-N-[1-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazol-3-yl]ethenyl]pyridin-4-amine;ethane (PubChem CID 144929396) has the molecular formula C30H35F2N7 and a molecular weight of 531.66 g/mol. Its IUPAC name is 2-(azetidin-1-ylmethyl)-N-[1-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazol-3-yl]ethenyl]pyridin-4-amine;ethane.

Molecular Properties

• Compound Name: 2-(azetidin-1-ylmethyl)-N-[1-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazol-3-yl]ethenyl]pyridin-4-amine;ethane
• PubChem CID: 144929396
• Molecular Formula: C30H35F2N7
• Molecular Weight: 531.66 g/mol
• Exact Mass: 531.29
• IUPAC Name: 2-(azetidin-1-ylmethyl)-N-[1-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazol-3-yl]ethenyl]pyridin-4-amine;ethane
• SMILES: C=C(Nc1ccnc(CN2CCC2)c1)c1n[nH]c2ccc(-c3cncc(CN4CCC(F)(F)C4)c3)cc12.CC
• InChI: InChI=1S/C28H29F2N7.C2H6/c1-19(33-23-5-7-32-24(13-23)17-36-8-2-9-36)27-25-12-21(3-4-26(25)34-35-27)22-11-20(14-31-15-22)16-37-10-6-28(29,30)18-37;1-2/h3-5,7,11-15H,1-2,6,8-10,16-18H2,(H,32,33)(H,34,35);1-2H3
• InChIKey: KDOHJVYQGGYCDA-UHFFFAOYSA-N
• XLogP: 6.18
• TPSA: 72.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.66
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-(azetidin-1-ylmethyl)-N-[1-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazol-3-yl]ethenyl]pyridin-4-amine;ethane?

The IUPAC name of 2-(azetidin-1-ylmethyl)-N-[1-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazol-3-yl]ethenyl]pyridin-4-amine;ethane (CID 144929396) is 2-(azetidin-1-ylmethyl)-N-[1-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazol-3-yl]ethenyl]pyridin-4-amine;ethane.

What is the SMILES notation for 2-(azetidin-1-ylmethyl)-N-[1-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazol-3-yl]ethenyl]pyridin-4-amine;ethane?

The canonical SMILES for 2-(azetidin-1-ylmethyl)-N-[1-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazol-3-yl]ethenyl]pyridin-4-amine;ethane is C=C(Nc1ccnc(CN2CCC2)c1)c1n[nH]c2ccc(-c3cncc(CN4CCC(F)(F)C4)c3)cc12.CC.

What is the InChIKey of 2-(azetidin-1-ylmethyl)-N-[1-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazol-3-yl]ethenyl]pyridin-4-amine;ethane?

The InChIKey is KDOHJVYQGGYCDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F2N7.C2H6/c1-19(33-23-5-7-32-24(13-23)17-36-8-2-9-36)27-25-12-21(3-4-26(25)34-35-27)22-11-20(14-31-15-22)16-37-10-6-28(29,30)18-37;1-2/h3-5,7,11-15H,1-2,6,8-10,16-18H2,(H,32,33)(H,34,35);1-2H3.

What are the key properties of 2-(azetidin-1-ylmethyl)-N-[1-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazol-3-yl]ethenyl]pyridin-4-amine;ethane?

2-(azetidin-1-ylmethyl)-N-[1-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazol-3-yl]ethenyl]pyridin-4-amine;ethane has a molecular weight of 531.66 g/mol, XLogP of 6.18, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(azetidin-1-ylmethyl)-N-[1-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazol-3-yl]ethenyl]pyridin-4-amine;ethane is sourced from PubChem (CID 144929396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).